4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide

C36H31Cl4N9S2 — CID 167629346

About 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide

4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide (PubChem CID 167629346) has the molecular formula C36H31Cl4N9S2 and a molecular weight of 795.65 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide
• PubChem CID: 167629346
• Molecular Formula: C36H31Cl4N9S2
• Molecular Weight: 795.65 g/mol
• Exact Mass: 793.09
• IUPAC Name: 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide
• SMILES: [C-]#[N+]c1cccnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.[H]/N=C(\N)c1cccnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1
• InChI: InChI=1S/C18H17Cl2N5S.C18H14Cl2N4S/c1-9(2)15-14(10-5-6-12(19)13(20)8-10)24-18(26-15)25-17-11(16(21)22)4-3-7-23-17;1-10(2)16-15(11-6-7-12(19)13(20)9-11)23-18(25-16)24-17-14(21-3)5-4-8-22-17/h3-9H,1-2H3,(H3,21,22)(H,23,24,25);4-10H,1-2H3,(H,22,23,24)
• InChIKey: NOHLDHSLQKNUGM-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 129.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.65
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide?

The IUPAC name of 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide (CID 167629346) is 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide.

What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide?

The canonical SMILES for 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide is [C-]#[N+]c1cccnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.[H]/N=C(\N)c1cccnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.

What is the InChIKey of 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide?

The InChIKey is NOHLDHSLQKNUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5S.C18H14Cl2N4S/c1-9(2)15-14(10-5-6-12(19)13(20)8-10)24-18(26-15)25-17-11(16(21)22)4-3-7-23-17;1-10(2)16-15(11-6-7-12(19)13(20)9-11)23-18(25-16)24-17-14(21-3)5-4-8-22-17/h3-9H,1-2H3,(H3,21,22)(H,23,24,25);4-10H,1-2H3,(H,22,23,24).

What are the key properties of 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide?

4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide has a molecular weight of 795.65 g/mol, XLogP of 12.59, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dichlorophenyl)-N-(3-isocyano-2-pyridinyl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboximidamide is sourced from PubChem (CID 167629346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).